Molecule

ID:1389

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁NO₂
Molecular Mass
117.14634
Exact Mass
117.0789786
Charge
0
InChI
InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
InChIKey
OWFXIOWLTKNBAP-UHFFFAOYSA-N
Canonic Smiles
CC(CCON=O)C
Isomeric Smiles
O(N=O)CCC(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
2.16
LogD (pH = 5.5)
2.16
Log P
2.16
Rotatable Bonds
4
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
-1.81
Polar Surface Area
38.66
Polarizability
12.63
Molar Refractivity
31.63
LOG S
-1.89
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...